Molecule card · MolClass #92266
AZM259
AZM259: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 92266
- InChIKey
- OGHNVEJMJSYVRP-UHFFFAOYSA-N
- Canonical SMILES
- [H]n3c1ccccc1c2c(cccc23)OCC(O)CNCCOc4ccccc4(OC)
- Standard InChI
- InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)CCNCCCOc2cccc3[nH]c4ccccc4c23
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- CARVEDILOL#2260
- 103197484#25388
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.762
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 67.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM259